N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide

C27H24ClF4N3O2 — CID 59585649

About N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585649) has the molecular formula C27H24ClF4N3O2 and a molecular weight of 533.95 g/mol. Its IUPAC name is N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 59585649
• Molecular Formula: C27H24ClF4N3O2
• Molecular Weight: 533.95 g/mol
• Exact Mass: 533.15
• IUPAC Name: N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CN(C)c1ccc(C(=O)N2CCc3c(ccc(Cl)c3NC(=O)Cc3cccc(C(F)(F)F)c3F)C2)cc1
• InChI: InChI=1S/C27H24ClF4N3O2/c1-34(2)19-9-6-16(7-10-19)26(37)35-13-12-20-18(15-35)8-11-22(28)25(20)33-23(36)14-17-4-3-5-21(24(17)29)27(30,31)32/h3-11H,12-15H2,1-2H3,(H,33,36)
• InChIKey: SGTUWVZYNZAODJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.95
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 59585649) is N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is CN(C)c1ccc(C(=O)N2CCc3c(ccc(Cl)c3NC(=O)Cc3cccc(C(F)(F)F)c3F)C2)cc1.

What is the InChIKey of N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is SGTUWVZYNZAODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N3O2/c1-34(2)19-9-6-16(7-10-19)26(37)35-13-12-20-18(15-35)8-11-22(28)25(20)33-23(36)14-17-4-3-5-21(24(17)29)27(30,31)32/h3-11H,12-15H2,1-2H3,(H,33,36).

What are the key properties of N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide?

N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 533.95 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).